(1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid)

C21H31F6N5O7 — CID 154899013

About (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid)

(1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154899013) has the molecular formula C21H31F6N5O7 and a molecular weight of 579.50 g/mol. Its IUPAC name is (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154899013
• Molecular Formula: C21H31F6N5O7
• Molecular Weight: 579.50 g/mol
• Exact Mass: 579.21
• IUPAC Name: (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cc(N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN(C)C)nc(N)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H29N5O3.2C2HF3O2/c1-21(2)8-9-25-13-10-12(23)17(13)4-6-22(7-5-17)14-11-15(24-3)20-16(18)19-14;2*3-2(4,5)1(6)7/h11-13,23H,4-10H2,1-3H3,(H2,18,19,20);2*(H,6,7)/t12-,13+;;/m1../s1
• InChIKey: HVPKNDPFRVDMJL-VAALMUBNSA-N
• XLogP: 1.63
• TPSA: 171.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid) (CID 154899013) is (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN(C)C)nc(N)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HVPKNDPFRVDMJL-VAALMUBNSA-N. The full InChI is InChI=1S/C17H29N5O3.2C2HF3O2/c1-21(2)8-9-25-13-10-12(23)17(13)4-6-22(7-5-17)14-11-15(24-3)20-16(18)19-14;2*3-2(4,5)1(6)7/h11-13,23H,4-10H2,1-3H3,(H2,18,19,20);2*(H,6,7)/t12-,13+;;/m1../s1.

What are the key properties of (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid)?

(1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.50 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S)-7-(2-amino-6-methoxypyrimidin-4-yl)-3-[2-(dimethylamino)ethoxy]-7-azaspiro[3.5]nonan-1-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154899013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).